N-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)-N-ethylacetamide

• ChemBase编号: 457939
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(N(C(=O)C)CC)CC1
• Canonical SMILES: CCN(C1CCN(C1)Cc1nc(oc1C)c1cccc(c1)Cl)C(=O)C
• InChI: InChI=1S/C19H24ClN3O2/c1-4-23(14(3)24)17-8-9-22(11-17)12-18-13(2)25-19(21-18)15-6-5-7-16(20)10-15/h5-7,10,17H,4,8-9,11-12H2,1-3H3
• InChIKey: VWUWMGUBOKODNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)-N-ethylacetamide
• IUPAC传统名: N-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)-N-ethylacetamide
• 别名: N-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)-N-ethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4360749
• LogD (pH = 7.4): 2.023156
• Log P: 2.3169308
• 摩尔折射率: 109.4495 cm^3
• 极化性: 38.793438 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.29
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5